3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole

C20H23FN4O — CID 46954879

IUPAC3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
SMILESCn1cc(CN2CCCCCC2c2cc(-c3ccc(F)cc3)no2)cn1
InChIInChI=1S/C20H23FN4O/c1-24-13-15(12-22-24)14-25-10-4-2-3-5-19(25)20-11-18(23-26-20)16-6-8-17(21)9-7-16/h6-9,11-13,19H,2-5,10,14H2,1H3
InChIKeyDSMHUVRHIWQJOG-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.33
Rot. Bonds4

About 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole

3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole (PubChem CID 46954879) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
PubChem CID46954879
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole
SMILESCn1cc(CN2CCCCCC2c2cc(-c3ccc(F)cc3)no2)cn1
InChIInChI=1S/C20H23FN4O/c1-24-13-15(12-22-24)14-25-10-4-2-3-5-19(25)20-11-18(23-26-20)16-6-8-17(21)9-7-16/h6-9,11-13,19H,2-5,10,14H2,1H3
InChIKeyDSMHUVRHIWQJOG-UHFFFAOYSA-N
XLogP4.33
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole (CID 46954879) is 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole is Cn1cc(CN2CCCCCC2c2cc(-c3ccc(F)cc3)no2)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
The InChIKey is DSMHUVRHIWQJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-24-13-15(12-22-24)14-25-10-4-2-3-5-19(25)20-11-18(23-26-20)16-6-8-17(21)9-7-16/h6-9,11-13,19H,2-5,10,14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole?
3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole has a molecular weight of 354.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]-1,2-oxazole is sourced from PubChem (CID 46954879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).